MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00675063

Type: Neutral
Formula: C₁₈H₁₃F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C)C(=O)C=1c1ccc(OC)cc1

InChI:

InChI=1/C18H13F3O4/c1-9-13(22)8-7-12-15(23)14(10-3-5-11(24-2)6-4-10)17(18(19,20)21)25-16(9)12/h3-8,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0602 kcal/mol

Physical Properties
Molecular Weight: 350.292 g/mol	logS: -5.48997	SlogP: 4.67782	Reactive groups: 1

Topological Properties
Globularity: 0.0526054	Sterimol/B1: 3.11593	Sterimol/B2: 3.27061	Sterimol/B3: 3.66061
Sterimol/B4: 6.48242	Sterimol/L: 17.0149

Surface and Volume Properties
Accessible surface: 529.648	Positive charged surface: 299.011	Negative charged surface: 230.637	Volume: 291
Hydrophobic surface: 365.755	Hydrophilic surface: 163.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.